methyl (2S,4R)-4-[2-(dimethyl-1,3-thiazol-4-yl)acetamido]-1-methylpyrrolidine-2-carboxylate

• ChemBase编号: 613377
• 分子式: C14H21N3O3S
• 平均质量: 311.39984
• 单一同位素质量: 311.13036255
• SMILES: c1(nc(sc1C)C)CC(=O)N[C@@H]1C[C@H](N(C1)C)C(=O)OC
• Canonical SMILES: COC(=O)[C@@H]1C[C@H](CN1C)NC(=O)Cc1nc(sc1C)C
• InChI: InChI=1S/C14H21N3O3S/c1-8-11(15-9(2)21-8)6-13(18)16-10-5-12(14(19)20-4)17(3)7-10/h10,12H,5-7H2,1-4H3,(H,16,18)/t10-,12+/m1/s1
• InChIKey: KJDNBGQEXBTWNH-PWSUYJOCSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4R)-4-[2-(dimethyl-1,3-thiazol-4-yl)acetamido]-1-methylpyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4R)-4-[2-(dimethyl-1,3-thiazol-4-yl)acetamido]-1-methylpyrrolidine-2-carboxylate
• 别名: methyl (2S,4R)-4-{[(2,5-dimethyl-1,3-thiazol-4-yl)acetyl]amino}-1-methylpyrrolidine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 15.127318
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.080904275
• LogD (pH = 7.4): 0.6297947
• Log P: 0.6439763
• 摩尔折射率: 79.6026 cm^3
• 极化性: 31.045397 Å^3
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.52
• LOG S: -1.91
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 5